Chlorine in PDB 1yqz: Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution

The structure of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution, PDB code: 1yqz was solved by T.C.Mallett, J.R.Wallen, H.Sakai, J.Luba, D.Parsonage, P.A.Karplus, T.Tsukihara, A.Claiborne, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 1.54
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	76.060, 65.200, 94.490, 90.00, 104.80, 90.00
R / Rfree (%)	17.7 / 20.6

The structure of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution (pdb code 1yqz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution, PDB code: 1yqz:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3001 b:21.4 occ:1.00 O B:HOH3407 3.1 36.8 1.0 OH A:TYR361 3.2 17.9 1.0 O B:HOH3272 3.3 35.3 1.0 CB B:ALA41 3.4 17.7 1.0 N4P B:COA442 3.4 23.8 1.0 N B:CYS43 3.5 11.5 1.0 CA B:ALA41 3.5 12.5 1.0 C2P B:COA442 3.5 14.5 1.0 C B:ALA41 3.6 10.9 1.0 CB B:CYS43 3.7 10.7 1.0 S1P B:COA442 3.8 14.8 1.0 CE2 A:TYR361 3.9 18.5 1.0 N B:ASN42 3.9 10.2 1.0 N B:ALA44 3.9 10.3 1.0 CZ A:TYR361 4.0 16.6 1.0 O B:ALA41 4.0 11.6 1.0 CA B:CYS43 4.0 11.1 1.0 C3P B:COA442 4.1 20.6 1.0 OH A:TYR419 4.3 17.1 1.0 C B:CYS43 4.3 11.1 1.0 C5P B:COA442 4.4 18.8 1.0 C6P B:COA442 4.4 15.7 1.0 C B:ASN42 4.5 13.1 1.0 SG B:CYS43 4.5 13.3 1.0 CB B:ALA44 4.6 11.7 1.0 CA B:ASN42 4.7 10.8 1.0 CA B:ALA44 4.9 9.8 1.0 O A:HOH3155 4.9 24.1 1.0 N B:ALA41 5.0 11.9 1.0 ND2 B:ASN42 5.0 9.7 1.0

Chlorine binding site 2 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3002 b:23.9 occ:1.00 OH B:TYR361 3.1 24.1 1.0 O B:HOH3495 3.2 40.3 1.0 CB A:ALA41 3.4 16.7 1.0 CA A:ALA41 3.5 12.6 1.0 C2P A:COA441 3.5 13.4 1.0 N A:CYS43 3.5 11.9 1.0 CE2 B:TYR361 3.6 22.4 1.0 C A:ALA41 3.6 11.8 1.0 CB A:CYS43 3.7 11.9 1.0 N4P A:COA441 3.8 16.6 1.0 CZ B:TYR361 3.8 22.7 1.0 S1P A:COA441 3.8 15.7 1.0 N A:ASN42 3.8 10.7 1.0 N A:ALA44 4.0 12.4 1.0 CA A:CYS43 4.0 12.3 1.0 O A:ALA41 4.0 12.9 1.0 OH B:TYR419 4.2 17.8 1.0 C3P A:COA441 4.3 18.5 1.0 C5P A:COA441 4.3 16.1 1.0 C A:CYS43 4.4 12.5 1.0 C A:ASN42 4.5 12.8 1.0 C6P A:COA441 4.5 14.6 1.0 SG A:CYS43 4.5 13.9 1.0 CA A:ASN42 4.7 10.8 1.0 CB A:ALA44 4.7 12.0 1.0 CD2 B:TYR361 4.7 25.9 1.0 OD1 A:ASN42 4.8 10.8 1.0 N A:ALA41 4.9 13.5 1.0 O B:HOH3319 5.0 34.9 1.0 CA A:ALA44 5.0 12.6 1.0

Chlorine binding site 3 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3003 b:73.3 occ:1.00 O A:HOH3318 2.8 40.2 1.0 O A:HOH3211 3.4 25.1 1.0 O A:HOH3530 3.6 46.2 1.0 O A:HOH3420 3.7 32.3 1.0 O A:PRO260 3.9 13.1 1.0 O A:HOH3379 4.0 36.2 1.0 C A:VAL261 4.0 12.2 1.0 N A:ASN262 4.1 10.5 1.0 C A:PRO260 4.2 10.9 1.0 CA A:VAL261 4.2 11.9 1.0 N A:VAL261 4.3 10.9 1.0 O A:VAL261 4.3 12.7 1.0 O A:HOH3655 4.3 53.2 1.0 CB A:PRO260 4.5 15.1 1.0 O A:HOH3018 4.6 14.2 1.0 CA A:ASN262 4.7 12.8 1.0 O A:HOH3274 4.7 35.4 1.0 CB A:ASN262 4.8 10.5 1.0 CG A:PRO260 4.9 23.1 1.0 O A:GLU266 4.9 12.2 1.0 O A:HOH3067 5.0 17.4 1.0

Chlorine binding site 4 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl3005 b:19.9 occ:1.00 N A:GLU87 3.3 14.7 1.0 C A:ASN85 3.4 13.7 1.0 N A:ARG88 3.5 15.6 1.0 O A:ASN85 3.6 14.1 1.0 CA A:ASN85 3.6 13.4 1.0 CB A:GLU87 3.6 17.3 1.0 O A:HOH3396 3.6 31.1 1.0 CB A:ASN85 3.7 14.6 1.0 N A:ASP86 3.8 13.8 1.0 CA A:GLU87 3.8 17.1 1.0 O A:HOH3090 4.0 19.9 1.0 C A:GLU87 4.1 17.6 1.0 CG A:ARG88 4.1 17.8 1.0 NE A:ARG88 4.2 21.4 1.0 CB A:ARG88 4.3 16.5 1.0 C A:ASP86 4.3 14.5 1.0 CG A:GLU87 4.5 16.3 1.0 CA A:ARG88 4.5 15.4 1.0 CA A:ASP86 4.6 13.0 1.0 O A:HOH3118 4.7 17.1 1.0 CD A:ARG88 4.7 19.1 1.0 CG A:ASN85 5.0 12.6 1.0 CZ A:ARG88 5.0 19.2 1.0 O A:HOH3410 5.0 37.1 1.0 N A:ASN85 5.0 12.9 1.0

Chlorine binding site 5 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3004 b:24.6 occ:1.00 O B:HOH3208 2.9 31.3 1.0 N B:THR354 3.3 14.3 1.0 NZ B:LYS436 3.6 30.2 1.0 O B:THR354 3.6 19.8 1.0 CA B:VAL353 3.7 15.2 1.0 CG2 B:VAL353 3.7 15.3 0.5 O B:HOH3469 3.8 37.2 1.0 O B:HOH3183 3.9 28.1 1.0 C B:VAL353 4.0 17.4 1.0 CA B:THR354 4.2 15.2 1.0 CB B:VAL353 4.3 16.9 0.5 CB B:VAL353 4.3 18.2 0.5 C B:THR354 4.3 20.3 1.0 CB B:THR354 4.5 16.3 1.0 O B:HOH3251 4.5 26.6 1.0 O B:GLU352 4.6 17.9 1.0 O B:HOH3126 4.6 23.6 1.0 O B:HOH3303 4.7 35.4 1.0 CG1 B:VAL353 4.7 17.9 0.5 MG B:MG2003 4.8 26.7 1.0 N B:VAL353 4.8 14.9 1.0 O7A A:COA441 4.9 50.8 1.0

Chlorine binding site 6 out of 6 in the Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus Refined at 1.54 Angstrom Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl3006 b:24.5 occ:1.00 N B:GLU87 3.3 13.9 1.0 C B:ASN85 3.3 14.0 1.0 CA B:ASN85 3.3 13.1 1.0 O B:HOH3110 3.4 22.8 1.0 CG B:ARG88 3.5 36.2 1.0 CB B:ASN85 3.5 12.3 1.0 O B:ASN85 3.5 15.2 1.0 CB B:GLU87 3.6 13.6 1.0 N B:ARG88 3.6 15.8 1.0 O B:HOH3230 3.7 27.5 1.0 N B:ASP86 3.7 13.2 1.0 CA B:GLU87 3.8 15.3 1.0 CD B:ARG88 4.1 25.8 1.0 CG B:GLU87 4.1 20.3 1.0 C B:GLU87 4.1 17.3 1.0 O B:HOH3075 4.2 18.4 1.0 C B:ASP86 4.3 15.9 1.0 MG B:MG2001 4.4 17.9 1.0 CA B:ASP86 4.5 11.6 1.0 CD B:GLU87 4.6 26.9 1.0 CB B:ARG88 4.6 28.6 1.0 CG B:ASN85 4.7 13.9 1.0 CA B:ARG88 4.7 16.9 1.0 OE2 B:GLU87 4.8 25.1 1.0 N B:ASN85 4.8 11.8 1.0 OD1 B:ASN85 4.9 13.7 1.0

T.C.Mallett, J.R.Wallen, P.A.Karplus, H.Sakai, T.Tsukihara, A.Claiborne. Structure of Coenzyme A-Disulfide Reductase From Staphylococcus Aureus at 1.54 A Resolution. Biochemistry V. 45 11278 2006.
ISSN: ISSN 0006-2960
PubMed: 16981688
DOI: 10.1021/BI061139A